N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide

C25H27N3O5S — CID 27603929

About N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide (PubChem CID 27603929) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide
• PubChem CID: 27603929
• Molecular Formula: C25H27N3O5S
• Molecular Weight: 481.57 g/mol
• Exact Mass: 481.17
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide
• SMILES: C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)C[C@H](C)O1
• InChI: InChI=1S/C25H27N3O5S/c1-16-10-28(11-17(2)33-16)25(30)13-27-12-23(19-5-3-4-6-20(19)27)34-14-24(29)26-18-7-8-21-22(9-18)32-15-31-21/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H,26,29)/t16-,17+
• InChIKey: FZARSOPYEFZZRW-CALCHBBNSA-N
• XLogP: 3.74
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide (CID 27603929) is N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide is C[C@@H]1CN(C(=O)Cn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)C[C@H](C)O1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide?

The InChIKey is FZARSOPYEFZZRW-CALCHBBNSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-16-10-28(11-17(2)33-16)25(30)13-27-12-23(19-5-3-4-6-20(19)27)34-14-24(29)26-18-7-8-21-22(9-18)32-15-31-21/h3-9,12,16-17H,10-11,13-15H2,1-2H3,(H,26,29)/t16-,17+.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide has a molecular weight of 481.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[1-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]indol-3-yl]sulfanylacetamide is sourced from PubChem (CID 27603929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).